Hello I am trying to cluster an extremely large trajectory (about 550 ns) with g_cluster and i get the following fatal error from g_cluster:
Select a group: 1 Selected 1: 'Protein' Reading frame 20000 time 500.000 Allocated 171637200 bytes for frames Read 20847 frames from trajectory MutTailA00000.xtc Computing 20847x20847 RMS deviation matrix # RMSD calculations left: 0 The RMSD ranges from 0.0994814 to 2.5311 nm Average RMSD is 0.160043 Number of structures for matrix 20847 Energy of the matrix is 8507.75 nm WARNING: rmsd minimum 0 is below lowest rmsd value 0.0994814 Linking structures ** Sorting and renumbering clusters Found 20846 clusters Writing middle structure for each cluster to clusters.pdb Counted 20845 transitions in total, max 0 between two specific clusters ------------------------------------------------------- Program g_cluster, VERSION 4.5.1 Source code file: matio.c, line: 943 Fatal error: hi (0.000000) <= lo (0.000000) The command-line options i used were: g_cluster -f MutTailA00000.xtc -dist -sz -tr -clid -cl -tu ns -method linkage -s topol.pdb Please help TIA _____________________________________________________________________ University of the Free State: This message and its contents are subject to a disclaimer. Please refer to http://www.ufs.ac.za/disclaimer for full details. Universiteit van die Vrystaat: Hierdie boodskap en sy inhoud is aan 'n vrywaringsklousule onderhewig. Volledige besonderhede is by http://www.ufs.ac.za/vrywaring beskikbaar. _____________________________________________________________________
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